4,5,7,8-tetraethyl-2-oxabicyclo[4.2.0]octa-4,7-dien-3-one

C15H22O2 — CID 134919468

IUPAC4,5,7,8-tetraethyl-2-oxabicyclo[4.2.0]octa-4,7-dien-3-one
SMILESCCC1=C(CC)C2C(CC)=C(CC)C2OC1=O
InChIInChI=1S/C15H22O2/c1-5-9-11(7-3)14-13(9)10(6-2)12(8-4)15(16)17-14/h13-14H,5-8H2,1-4H3
InChIKeyVAMOTVZSGNYGDG-UHFFFAOYSA-N
MW234.34 g/mol
LogP3.77
Rot. Bonds4

About 4,5,7,8-tetraethyl-2-oxabicyclo[4.2.0]octa-4,7-dien-3-one

4,5,7,8-tetraethyl-2-oxabicyclo[4.2.0]octa-4,7-dien-3-one (PubChem CID 134919468) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is 4,5,7,8-tetraethyl-2-oxabicyclo[4.2.0]octa-4,7-dien-3-one.

Molecular Properties

Compound Name4,5,7,8-tetraethyl-2-oxabicyclo[4.2.0]octa-4,7-dien-3-one
PubChem CID134919468
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name4,5,7,8-tetraethyl-2-oxabicyclo[4.2.0]octa-4,7-dien-3-one
SMILESCCC1=C(CC)C2C(CC)=C(CC)C2OC1=O
InChIInChI=1S/C15H22O2/c1-5-9-11(7-3)14-13(9)10(6-2)12(8-4)15(16)17-14/h13-14H,5-8H2,1-4H3
InChIKeyVAMOTVZSGNYGDG-UHFFFAOYSA-N
XLogP3.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4,5,7,8-tetraethyl-2-oxabicyclo[4.2.0]octa-4,7-dien-3-one with MolForge

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Launch Full Analysis

Related Compounds

2-Methyl-5-(1-methylvinyl)-2-cyclohexen-1-yl isovalerate
CID 216439
Butanoic acid, 2-methyl-5-(1-methylethenyl)-2-cyclohexen-1-yl ester
CID 16205868
(2S,3R)-3,5-dimethyl-2-[(2R)-pentan-2-yl]-2,3-dihydropyran-6-one
CID 10262102
4,5,7,8-Tetrapropyl-2-oxabicyclo[4.2.0]octa-4,7-dien-3-one
CID 134919549
4,5,7,8-Tetramethyl-2-oxabicyclo[4.2.0]octa-4,7-dien-3-one
CID 134919638
Carvyl angelate, cis-
CID 91698130
Carvyl angelate, trans-
CID 91698132
Piperityl angelate, cis-
CID 91698248
Piperityl tiglate, trans-
CID 91698332
trans-L-Carvyl butyrate
CID 93483987
[(1S,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] butanoate
CID 93483989
4,5-Dimethyl-2-propan-2-yl-2,3-dihydropyran-6-one
CID 25215392

Frequently Asked Questions

What is the IUPAC name of 4,5,7,8-tetraethyl-2-oxabicyclo[4.2.0]octa-4,7-dien-3-one?
The IUPAC name of 4,5,7,8-tetraethyl-2-oxabicyclo[4.2.0]octa-4,7-dien-3-one (CID 134919468) is 4,5,7,8-tetraethyl-2-oxabicyclo[4.2.0]octa-4,7-dien-3-one.
What is the SMILES notation for 4,5,7,8-tetraethyl-2-oxabicyclo[4.2.0]octa-4,7-dien-3-one?
The canonical SMILES for 4,5,7,8-tetraethyl-2-oxabicyclo[4.2.0]octa-4,7-dien-3-one is CCC1=C(CC)C2C(CC)=C(CC)C2OC1=O.
What is the InChIKey of 4,5,7,8-tetraethyl-2-oxabicyclo[4.2.0]octa-4,7-dien-3-one?
The InChIKey is VAMOTVZSGNYGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2/c1-5-9-11(7-3)14-13(9)10(6-2)12(8-4)15(16)17-14/h13-14H,5-8H2,1-4H3.
What are the key properties of 4,5,7,8-tetraethyl-2-oxabicyclo[4.2.0]octa-4,7-dien-3-one?
4,5,7,8-tetraethyl-2-oxabicyclo[4.2.0]octa-4,7-dien-3-one has a molecular weight of 234.34 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,7,8-tetraethyl-2-oxabicyclo[4.2.0]octa-4,7-dien-3-one is sourced from PubChem (CID 134919468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).